Using Scaffold Hunter for the Visual Analysis of Chemical Datasets

Nils Kriege and Till Schäfer (TU Dortmund)

Scaffold Hunter is a tool for the visual analysis and interactive
exploration of chemical space. The software supports the integration of
chemical datasets from various sources and provides several
complementary modules for analysis and visualization.

In this tutorial we will:

1. Import data into the internal database.
2. Add properties from other sources to the existing dataset.
3. Enrich the stored data by calculating molecular descriptors and a scaffold-based classification scheme.
4. Use the different modules of Scaffold Hunter to analyze the data
in different views, e.g., by means of the scaffold tree or hierarchical
clustering algorithms. This includes the mapping of chemical properties
to visual attributes of the individual views.
5. Demonstrate the global linkage, selection and annotation concept across views.
6. Use filtering and selection to refine the dataset and demonstrate the build-in subset management.